5-(2-bromo-4-methylphenyl)-4-imino-1-propylimidazolidin-2-one

C13H16BrN3O — CID 138391346

IUPAC5-(2-bromo-4-methylphenyl)-4-imino-1-propylimidazolidin-2-one
SMILES[H]/N=C1\NC(=O)N(CCC)C1c1ccc(C)cc1Br
InChIInChI=1S/C13H16BrN3O/c1-3-6-17-11(12(15)16-13(17)18)9-5-4-8(2)7-10(9)14/h4-5,7,11H,3,6H2,1-2H3,(H2,15,16,18)
InChIKeyAEVYJOZUQTVPCM-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.21
Rot. Bonds3

About 5-(2-bromo-4-methylphenyl)-4-imino-1-propylimidazolidin-2-one

5-(2-bromo-4-methylphenyl)-4-imino-1-propylimidazolidin-2-one (PubChem CID 138391346) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 5-(2-bromo-4-methylphenyl)-4-imino-1-propylimidazolidin-2-one.

Molecular Properties

Compound Name5-(2-bromo-4-methylphenyl)-4-imino-1-propylimidazolidin-2-one
PubChem CID138391346
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name5-(2-bromo-4-methylphenyl)-4-imino-1-propylimidazolidin-2-one
SMILES[H]/N=C1\NC(=O)N(CCC)C1c1ccc(C)cc1Br
InChIInChI=1S/C13H16BrN3O/c1-3-6-17-11(12(15)16-13(17)18)9-5-4-8(2)7-10(9)14/h4-5,7,11H,3,6H2,1-2H3,(H2,15,16,18)
InChIKeyAEVYJOZUQTVPCM-UHFFFAOYSA-N
XLogP3.21
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-methylphenyl)-4-imino-1-propylimidazolidin-2-one?
The IUPAC name of 5-(2-bromo-4-methylphenyl)-4-imino-1-propylimidazolidin-2-one (CID 138391346) is 5-(2-bromo-4-methylphenyl)-4-imino-1-propylimidazolidin-2-one.
What is the SMILES notation for 5-(2-bromo-4-methylphenyl)-4-imino-1-propylimidazolidin-2-one?
The canonical SMILES for 5-(2-bromo-4-methylphenyl)-4-imino-1-propylimidazolidin-2-one is [H]/N=C1\NC(=O)N(CCC)C1c1ccc(C)cc1Br.
What is the InChIKey of 5-(2-bromo-4-methylphenyl)-4-imino-1-propylimidazolidin-2-one?
The InChIKey is AEVYJOZUQTVPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-3-6-17-11(12(15)16-13(17)18)9-5-4-8(2)7-10(9)14/h4-5,7,11H,3,6H2,1-2H3,(H2,15,16,18).
What are the key properties of 5-(2-bromo-4-methylphenyl)-4-imino-1-propylimidazolidin-2-one?
5-(2-bromo-4-methylphenyl)-4-imino-1-propylimidazolidin-2-one has a molecular weight of 310.19 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-methylphenyl)-4-imino-1-propylimidazolidin-2-one is sourced from PubChem (CID 138391346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).